(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C21H21NO3S2 — CID 2296571

IUPAC(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCOc1cc(/C=C2/N=C(SCC)SC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H21NO3S2/c1-3-24-19-13-16(12-17-20(23)27-21(22-17)26-4-2)10-11-18(19)25-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3/b17-12+
InChIKeyGNSORQIXIOLDDK-SFQUDFHCSA-N
MW399.54 g/mol
LogP5.39
Rot. Bonds7

About (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2296571) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2296571
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCOc1cc(/C=C2/N=C(SCC)SC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H21NO3S2/c1-3-24-19-13-16(12-17-20(23)27-21(22-17)26-4-2)10-11-18(19)25-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3/b17-12+
InChIKeyGNSORQIXIOLDDK-SFQUDFHCSA-N
XLogP5.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2181241
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2934940
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031348
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2296571) is (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCOc1cc(/C=C2/N=C(SCC)SC2=O)ccc1OCc1ccccc1.
What is the InChIKey of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is GNSORQIXIOLDDK-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-3-24-19-13-16(12-17-20(23)27-21(22-17)26-4-2)10-11-18(19)25-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3/b17-12+.
What are the key properties of (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 399.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2296571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).